picarbutrazox_E_CONF236_water

Title:	picarbutrazox_E_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401215
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF236_water
O	-5.319178	2.450682	-1.184776
O	1.726790	0.222052	1.871332
O	-3.854098	2.271902	-2.899606
N	-3.281276	1.798844	-0.736734
N	-1.370866	1.285329	0.358440
N	1.587590	-3.812209	0.741115
N	1.614601	-1.097917	1.606460
N	3.673413	-3.946090	1.217884
N	1.963608	-5.069605	0.576349
N	3.205414	-5.133927	0.861484
C	-6.457991	2.948370	-1.952982
C	-6.134152	4.292025	-2.589978
C	-6.914638	1.919990	-2.977343
C	-7.527573	3.127002	-0.885203
C	-4.138141	2.189396	-1.723835
C	-1.931045	1.486614	-0.827732
C	-0.077782	0.995006	0.431248
C	2.733327	-1.690675	1.450356
C	4.072801	-1.072495	1.549422
C	0.452344	0.836416	1.829937
C	-1.215793	1.379737	-2.020534
C	2.658607	-3.113866	1.143731
C	0.728676	0.888871	-0.690885
C	0.129841	1.078924	-1.927328
C	4.481180	-0.443659	2.722551
C	4.931761	-1.116502	0.454660
C	5.739632	0.134038	2.796844
C	6.184882	-0.527399	0.529864
C	6.591041	0.096782	1.701180
C	0.219289	-3.411990	0.482987
H	-7.057052	4.734489	-2.966041
H	-5.446109	4.212176	-3.428623
H	-5.713864	4.982815	-1.857347
H	-7.060404	0.942138	-2.516073
H	-7.874632	2.234766	-3.387762
H	-6.223342	1.813128	-3.810714
H	-7.217366	3.846992	-0.126518
H	-7.760442	2.182669	-0.390987
H	-8.443576	3.498351	-1.343089
H	-3.639178	1.801786	0.209077
H	0.594675	1.818891	2.284168
H	-0.263425	0.287097	2.446106
H	-1.677051	1.522187	-2.982620
H	1.784575	0.671152	-0.619337
H	0.717709	0.994507	-2.831676
H	3.827265	-0.417941	3.583938
H	4.619257	-1.604194	-0.459675
H	6.055092	0.614717	3.712836
H	6.844984	-0.559788	-0.326216
H	7.571209	0.551144	1.761099
H	-0.286176	-4.254213	0.022318
H	-0.282197	-3.148622	1.408808
H	0.199319	-2.563474	-0.194289

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.324275
O1	C11	1.461071
O2	C20	1.415404
O2	N7	1.350948
O3	C15	1.212405
N4	H40	1.011267
N4	C16	1.388846
N4	C15	1.364228
N5	C17	1.327273
N5	C16	1.327147
N6	C22	1.340470
N6	C30	1.448811
N6	N9	1.322718
N7	C18	1.275648
N8	N10	1.325519
N8	C22	1.314506
N9	N10	1.275743
C11	C12	1.521856
C11	C14	1.521863
C11	C13	1.521646
C12	H33	1.091137
C12	H32	1.087706
C12	H31	1.090386
C13	H36	1.088033
C13	H34	1.090969
C13	H35	1.090466
C14	H38	1.090982
C14	H37	1.090971
C14	H39	1.089321
C16	C21	1.394914
C17	C23	1.385937
C17	C20	1.504166
C18	C22	1.457764
C18	C19	1.478564
C19	C26	1.392211
C19	C25	1.392279
C20	H41	1.091715
C20	H42	1.092584
C21	C24	1.381994
C21	H43	1.076411
C23	C24	1.386908
C23	H44	1.080483
C24	H45	1.081924
C25	C27	1.386706
C25	H46	1.081783
C26	C28	1.386726
C26	H47	1.082363
C27	H48	1.081484
C27	C29	1.388080
C28	C29	1.388002
C28	H49	1.081507
C29	H50	1.082019
C30	H53	1.085855
C30	H52	1.085355
C30	H51	1.084920

Solvation input


CPCM Dielectric	-0.04724890Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99849032	Eh
Nuclear Repulsion	2744.77810343	Eh
Electronic Energy	-4129.77659375	Eh
One Electron Energy	-7338.75044191	Eh
Two Electron Energy	3208.97384817	Eh
Potential Energy	-2764.22336771	Eh
Kinetic Energy	1379.22487740	Eh
Virial Ratio	2.00418613
Dispersion correction	-0.025047194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.62194	32.38210	-2.23984
y	22.66479	-19.94194	2.72285
z	-11.69408	11.86493	0.17085
μ [Debye]			8.97223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99849032	Eh
Final Single Point Energy	-1385.02353751
CPCM Dielectric	-0.0472489	Eh
Nuclear Repulsion	2744.77810343	Eh
Dispersion correction	-0.025047194	Eh

Report data

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